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PUBCHEM-ZINC05163064

 MMsINC code: MMs03218613
Type: Neutral
Formula: C11H13N5O5
SMILES:   O1C(COC=O)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H13N5O5/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(19)7(18)5(21-11)1-20-4-17/h2-5,7-8,11,18-19H,1H2,(H2,12,13,14)/t5-,7-,8+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.255 g/mol  logS: -1.46967  SlogP: -1.7038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753253  Sterimol/B1: 2.30966  Sterimol/B2: 4.00074  Sterimol/B3: 4.75156
  Sterimol/B4: 6.33026  Sterimol/L: 14.588 
 
 Surface and Volume Properties
  Accessible surface: 492.678  Positive charged surface: 355.717  Negative charged surface: 136.962  Volume: 243.625
  Hydrophobic surface: 154.755  Hydrophilic surface: 337.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03218614
PUBCHEM-ZINC05163064